# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2db1ce41-6f63-406b-886b-d350d65e2c81/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Cs2MoS4 / Pnma (62) / materials id 560635](https://mdr.nims.go.jp/datasets/6d890c11-64d3-4db1-80eb-f1ecbded6b7b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Mo</c><c>     95.94000000</c><c>     12.00000000</c><c>  PAW_PBE Mo_pv 04Feb2005               </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cs Mo S   1.0    10.0452879700000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.1221244900000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.6266879500000009 Cs Mo S   8   4  16Direct   0.8448813300000000  0.7500000000000000  0.8974784800000000   0.6551186700000000  0.2500000000000000  0.3974784800000000   0.4631729100000000  0.2500000000000000  0.8319372200000000   0.3448813300000000  0.7500000000000000  0.6025215200000000   0.0368270900000000  0.7500000000000000  0.3319372200000000   0.1551186700000000  0.2500000000000000  0.1025215200000000   0.9631729100000000  0.2500000000000000  0.6680627800000001   0.5368270900000001  0.7500000000000000  0.1680627800000000   0.2526274200000000  0.7500000000000000  0.9217402900000000   0.2473725800000000  0.2500000000000000  0.4217402900000000   0.7473725800000000  0.2500000000000000  0.0782597100000000   0.7526274200000000  0.7500000000000000  0.5782597100000000   0.6636441500000000  0.9990377200000000  0.6490163600000001   0.3363558500000000  0.0009622800000000  0.3509836400000000   0.9674292799999999  0.7500000000000000  0.6072958100000000   0.8363558500000000  0.0009622800000000  0.1490163600000000   0.2120364100000000  0.7500000000000000  0.0914844200000000   0.7879635899999999  0.2500000000000000  0.9085155800000000   0.2879635900000000  0.2500000000000000  0.5914844200000000   0.1636441500000000  0.9990377200000000  0.8509836400000000   0.3363558500000000  0.4990377200000000  0.3509836400000000   0.0325707200000000  0.2500000000000000  0.3927041900000000   0.4674292800000000  0.7500000000000000  0.8927041900000000   0.6636441500000000  0.5009622800000000  0.6490163600000001   0.7120364100000001  0.7500000000000000  0.4085155800000000   0.1636441500000000  0.5009622800000000  0.8509836400000000   0.8363558500000000  0.4990377200000000  0.1490163600000000   0.5325707200000001  0.2500000000000000  0.1072958100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000